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Tropical Journal of Pharmaceutical Research
Pharmacotherapy Group, Faculty of Pharmacy, University of Benin, Benin City, Nigeria
ISSN: 1596-5996
EISSN: 1596-5996
Vol. 10, No. 4, 2011, pp. 483-490
Bioline Code: pr11059
Full paper language: English
Document type: Research Article
Document available free of charge

Tropical Journal of Pharmaceutical Research, Vol. 10, No. 4, 2011, pp. 483-490

 en Quantitative Structure-Activity Relationship Analysis of the Anticonvulsant Activity of Some Benzylacetamides Based on Genetic Algorithm-Based Multiple Linear Regression
Najafi, Amir; Ardakani, Soheil S & Marjani, Mehdi

Abstract

Purpose: To develop the quantitative structure-activity relationship (QSAR) for predicting the anticonvulsant activity of α-substituted acetamido-N-benzylacetamide derivatives.
Methods: AM1 semiempirical quantum chemical calculation method was used to find the optimum 3D geometry of the studied molecules. Two types of molecular descriptors, including the 2D autocorrelation and GETAWAY descriptors, were used to derive a quantitative relation between anticonvulsant activity and structural properties. The relevant molecular descriptors were selected by genetic algorithm-based multiple linear regression (GA-MLR) approach.
Results: The high value of the correlation coefficient, R2 (0.900), indicate that the model was satisfactory.
Conclusion: The proposed model has good stability, robustness and predictability when verified by internal and external validation.

Keywords
Anticonvulsant, Benzylacetamides, 2D Autocorrelation, ,Quantitative structure-activity relationships, Multiple linear regression.

 
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